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La3Ni4Si4_71

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLa3Ni4Si4
Crystal Systemorthorhombic
Input SG71
Solved SG71
R20.9981
Chi20.0214
Rwp/Wr4.272
Statusaccepted
Valid Structures87
Candidates37
Total Time1h 5m 51.8s
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Search Details

Phase 1 SGs87
Phase 2 Pairs10
Refined Structures21
Refine Failures11
Reached maximum structure limit and Stop further generation.
Log Preview

ID 30-117: * 22  14   44 Imm2           6.26 4d 2a 4d 4d 4d 2b 2b ,  vol=405.5 Å³ 0.964, -5.203, 0.073, 0.096 [refine-failed]
ID 31-118: * 22  14   44 Imm2           6.26 4d 2a 4d 4d 4d 2b 2b ,  vol=405.5 Å³ 0.628, -4.111, 0.220, 0.076
ID 32-119: * 22  14   44 Imm2           6.26 4d 2a 4d 4d 4d 2b 2b ,  vol=405.5 Å³ 0.473, -4.195, 0.188, 0.067
Metrics: Wr=22.6959, R2=0.9468, Chi2=0.6045, score=-7.7791, accepted=False, E=-5.2891, dE=0.0000

Final refinement results: Wr=22.6959, R2=0.9468, Chi2=0.6045
Best structure saved to 0510/cifs/Match_La3Ni4Si4_44.cif
WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2a'], ['4d', '2b', '2b'], ['4d', '4d']]
ID 33-3: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.712, -5.593, 0.063, 0.057 80.074,  0.337,  7.525, -33.0, 31.2s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 34-4: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.868, -5.558, 0.078, 0.078 [refine-failed]
ID 35-6: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.596, -5.522, 0.067, 0.091
  Refinement failed; continuing search without refined metrics.
ID 36-10: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.914, -5.764, 0.034, 0.094 [refine-failed]
ID 37-14: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.714, -5.405, 0.090, 0.069 87.992,  0.200,  9.087, -36.7, 20.6s
ID 38-26: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.618, -5.455, 0.056, 0.066
  Refinement failed; continuing search without refined metrics.
ID 39-38: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.946, -5.755, 0.039, 0.074 [refine-failed]
ID 40-43: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.878, -4.349, 0.037, 0.099 28.261,  0.917,  0.937, -10.1, 28.1s
  Refinement failed; continuing search without refined metrics.
ID 41-47: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.767, -5.564, 0.057, 0.091 [refine-failed]
ID 42-55: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.667, -5.233, 0.095, 0.095
ID 43-61: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.690, -5.608, 0.049, 0.097
ID 44-64: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.505, -5.624, 0.080, 0.081
ID 45-67: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.575, -5.564, 0.117, 0.081
ID 46-78: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.627, -5.534, 0.050, 0.090
ID 47-88: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.508, -5.624, 0.079, 0.088
ID 48-97: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.935, -5.692, 0.037, 0.093 49.549,  0.746,  2.881, -19.3, 31.0s [best-energy-ok]
ID 49-102: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.696, -5.131, 0.100, 0.053
ID 50-104: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.534, -5.558, 0.074, 0.094
ID 51-116: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.721, -5.272, 0.048, 0.099 85.579,  0.243,  8.595, -35.6, 2.7s
ID 52-117: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.939, -5.488, 0.037, 0.077 34.682,  0.876,  1.412, -12.8, 29.3s
ID 53-119: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.645, -4.570, 0.004, 0.364
Metrics: Wr=49.5490, R2=0.7462, Chi2=2.8814, score=-19.2765, accepted=False, E=-5.6925, dE=0.0715

[Pair 4/10] vol=405.5 Å³, spg=71, dims=   4.174    23.582     4.119: 5 WP choices.
WP #1: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4j', '2c'], ['8l'], ['4i', '4h']]
WP #2: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4j', '2c'], ['4i', '4h'], ['8l']]
WP #3: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4j', '2c'], ['8l'], ['4i', '4g']]
WP #4: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4j', '2c'], ['4i', '4g'], ['8l']]
WP #5: spg=71, count=17, dof=5, n_wps=6, wyckoff=[['4j', '2a'], ['4j', '4i'], ['4j', '4i']]

[Pair 5/10] vol=405.5 Å³, spg=44, dims=   4.119     4.174    23.582: 2 WP choices.
WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2a'], ['4d', '4d'], ['4d', '2b', '2b']]
ID 54-51: * 22  14   44 Imm2           6.26 4d 2a 4d 4d 4d 2b 2b ,  vol=405.5 Å³ 0.574, -3.722, 0.186, 0.139
ID 55-59: * 22  14   44 Imm2           6.26 4d 2a 4d 4d 4d 2b 2b ,  vol=405.5 Å³ 0.421, -4.036, 0.195, 0.485
ID 56-68: * 22  14   44 Imm2           6.26 4d 2a 4d 4d 4d 2b 2b ,  vol=405.5 Å³ 0.579, -4.175, 0.197, 0.488
ID 57-127: * 22  14   44 Imm2           6.26 4d 2a 4d 4d 4d 2b 2b ,  vol=405.5 Å³ 0.580, -4.378, 0.161, 0.044
WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2a'], ['4d', '2b', '2b'], ['4d', '4d']]
ID 58-64: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.526, -3.899, 0.240, 0.090
ID 59-83: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.551, -4.226, 0.186, 0.079
ID 60-127: * 22  14   44 Imm2           6.26 4d 2a 4d 2b 2b 4d 4d ,  vol=405.5 Å³ 0.510, -4.156, 0.200, 0.114

[Pair 6/10] vol=405.5 Å³, spg=71, dims=   4.119     4.174    23.582: 5 WP choices.
WP #1: spg=71, count=17, dof=5, n_wps=6, wyckoff=[['4j', '2a'], ['4j', '4i'], ['4j', '4i']]
ID 61-2: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.960, -6.136, 0.003, 0.087 14.174,  0.979,  0.236, -4.2, 4.9s [best-energy-ok]
ID 62-6: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.988, -6.183, 0.003, 0.076  4.273,  0.998,  0.021, -0.2, 3.8s [best-energy-ok]
ID 63-10: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.393, -4.587, 0.159, 0.097
ID 64-14: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.526, -4.999, 0.127, 0.099
ID 65-19: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.601, -5.574, 0.067, 0.099
ID 66-22: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.690, -5.064, 0.093, 0.091
ID 67-26: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.543, -5.088, 0.101, 0.094
ID 68-31: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.541, -5.087, 0.098, 0.261
ID 69-37: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.771, -5.211, 0.131, 0.092
  Refinement failed; continuing search without refined metrics.
ID 70-40: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.831, -5.274, 0.085, 0.075 [refine-failed]
ID 71-41: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.829, -5.542, 0.029, 0.059 60.718,  0.619,  4.327, -24.2, 36.5s
ID 72-43: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.746, -5.664, 0.065, 0.085
ID 73-44: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.709, -5.118, 0.126, 0.094
ID 74-49: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.386, -0.729, 0.160, 0.127
  Refinement failed; continuing search without refined metrics.
ID 75-54: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.911, -5.572, 0.024, 0.093 [refine-failed]
ID 76-58: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.608, -5.805, 0.007, 0.074
ID 77-74: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.587, -5.803, 0.001, 0.300
ID 78-76: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.619, -5.159, 0.100, 0.073
ID 79-80: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.718, -5.455, 0.078, 0.091
ID 80-81: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.546, -5.105, 0.096, 0.097
  Refinement failed; continuing search without refined metrics.
ID 81-87: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.877, -5.524, 0.033, 0.125 [refine-failed]
ID 82-90: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.988, -6.183, 0.003, 0.058  4.272,  0.998,  0.021, -0.2, 9.7s [best-energy-ok]
ID 83-97: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.647, -1.136, 0.214, 0.099
ID 84-101: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.530, -5.695, 0.056, 0.097
ID 85-107: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.961, -6.136, 0.003, 0.088 13.372,  0.982,  0.210, -3.9, 5.3s
ID 86-110: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.603, -5.574, 0.066, 0.078
ID 87-113: * 22   8   71 Immm           6.26 4j 2a 4j 4i 4j 4i ,  vol=405.5 Å³ 0.713, -5.132, 0.077, 0.088
Metrics: Wr=4.2720, R2=0.9981, Chi2=0.0214, score=-0.2159, accepted=True, E=-6.1827, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.2720, R2=0.9981, Chi2=0.0214
Best structure saved to 0510/cifs/Match_La3Ni4Si4_71.cif
Accepted solution: spg=71, Wr=4.2720, R2=0.9981, Chi2=0.0214, score=-0.2159, E=-6.1827, dE=0.0000, 
Good fit found early: spg=71, R2=0.9981, Chi2=0.0214, dE_global=0.0000. Stopping search after pair 6/10 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 59.4s
  2) Structure inference: 51m 52.5s
  Total: 1h 5m 51.8s
Best solution: spg=71, Wr=4.2720, R2=0.9981, Chi2=0.0214, score=-0.2159, E=-6.1827, dE=0.0000, 
Return best result in spg=71.
Best inferred-SG score observed: -0.2159